N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C22H15FN4O2S2 — CID 24589670

IUPACN-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESN#Cc1ccccc1NC(=O)CCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H15FN4O2S2/c23-15-7-5-13(6-8-15)16-12-31-21-19(16)20(29)26-22(27-21)30-10-9-18(28)25-17-4-2-1-3-14(17)11-24/h1-8,12H,9-10H2,(H,25,28)(H,26,27,29)
InChIKeyJPUMPGFILYTBQT-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.78
Rot. Bonds6

About N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 24589670) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID24589670
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC NameN-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESN#Cc1ccccc1NC(=O)CCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H15FN4O2S2/c23-15-7-5-13(6-8-15)16-12-31-21-19(16)20(29)26-22(27-21)30-10-9-18(28)25-17-4-2-1-3-14(17)11-24/h1-8,12H,9-10H2,(H,25,28)(H,26,27,29)
InChIKeyJPUMPGFILYTBQT-UHFFFAOYSA-N
XLogP4.78
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589668
N-naphthalen-1-yl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861429
N-(2-chlorophenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411923
3-[2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]ethoxy]benzonitrile
CID 60515613
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24521835
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
N-(2-chloro-3-pyridinyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2100463
4-[[2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 23409290
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861488
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 24589670) is N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is N#Cc1ccccc1NC(=O)CCSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is JPUMPGFILYTBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c23-15-7-5-13(6-8-15)16-12-31-21-19(16)20(29)26-22(27-21)30-10-9-18(28)25-17-4-2-1-3-14(17)11-24/h1-8,12H,9-10H2,(H,25,28)(H,26,27,29).
What are the key properties of N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 450.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24589670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).